{"title":"First-principles study of structural, elastic, mechanical, electronic, magnetic, optical, and thermoelectric properties of CoFeTe half-heusler alloy","authors":"","doi":"10.1016/j.jmmm.2024.172628","DOIUrl":null,"url":null,"abstract":"<div><div>Half-Heusler CoFeTe alloy is analyzed using Density Functional Theory (DFT) calculations based on the GGA-PBE and GGA + U approximations. The results reveal that CoFeTe was most stable in the β-phase with a ferromagnetic configuration. As determined by the density of states analysis, metallic behavior is observed for the GGA-PBE approximation, whereas a semi metallic nature is observed for the GGA + U approximation. Phonon dispersion, elastic, and mechanical analyses confirm the dynamical and mechanical stability of the alloy. The thermoelectric properties suggest that CoFeTe shows potential for thermoelectric applications, with an increasing Seebeck coefficient and power factor, reaching a ZT value of 0.2 at 800 K. These findings highlight the potential of CoFeTe for applications in thermoelectric devices.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":null,"pages":null},"PeriodicalIF":2.5000,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Magnetism and Magnetic Materials","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0304885324009193","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Half-Heusler CoFeTe alloy is analyzed using Density Functional Theory (DFT) calculations based on the GGA-PBE and GGA + U approximations. The results reveal that CoFeTe was most stable in the β-phase with a ferromagnetic configuration. As determined by the density of states analysis, metallic behavior is observed for the GGA-PBE approximation, whereas a semi metallic nature is observed for the GGA + U approximation. Phonon dispersion, elastic, and mechanical analyses confirm the dynamical and mechanical stability of the alloy. The thermoelectric properties suggest that CoFeTe shows potential for thermoelectric applications, with an increasing Seebeck coefficient and power factor, reaching a ZT value of 0.2 at 800 K. These findings highlight the potential of CoFeTe for applications in thermoelectric devices.
期刊介绍:
The Journal of Magnetism and Magnetic Materials provides an important forum for the disclosure and discussion of original contributions covering the whole spectrum of topics, from basic magnetism to the technology and applications of magnetic materials. The journal encourages greater interaction between the basic and applied sub-disciplines of magnetism with comprehensive review articles, in addition to full-length contributions. In addition, other categories of contributions are welcome, including Critical Focused issues, Current Perspectives and Outreach to the General Public.
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Technically original research documents that report results of value to the communities that comprise the journal audience. The link between chemical, structural and microstructural properties on the one hand and magnetic properties on the other hand are encouraged.
In addition to general topics covering all areas of magnetism and magnetic materials, the full-length articles also include three sub-sections, focusing on Nanomagnetism, Spintronics and Applications.
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